First-principles calculations of the structural stability of Fe2P

An investigation into the structural stabilities of Fe2P under high pressure is conducted using first-principles calculations based on density functional theory. Our results demonstrate that the stable phase of Fe2P should be the Pnma with the lowest total energy at lower pressure, and the P (6) over bar 2m and Pnma phases would transform to the P (3) over barm phase with larger coordination number of iron at 125 GPa and 153 GPa respectively. A magnetic moment collapse is observed at about 28 GPa in the P (6) over bar 2m phase.